ethyl 4-[3-(carbamoylmethyl)-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate

• ChemBase编号: 403635
• 分子式: C22H37N5O5
• 平均质量: 451.55968
• 单一同位素质量: 451.27946931
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1CCN(C(=O)OCC)CC1)CC2)CCC(C)C)CC(=O)N
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)CC(=O)N
• InChI: InChI=1S/C22H37N5O5/c1-4-32-21(31)25-10-6-17(7-11-25)24-13-8-22(9-14-24)19(29)26(15-18(23)28)20(30)27(22)12-5-16(2)3/h16-17H,4-15H2,1-3H3,(H2,23,28)
• InChIKey: BLWNJBMHGLLUER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(carbamoylmethyl)-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(carbamoylmethyl)-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[3-(2-amino-2-oxoethyl)-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-8-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.83008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.471072
• LogD (pH = 7.4): -1.9121053
• Log P: -0.2361567
• 摩尔折射率: 118.7539 cm^3
• 极化性: 46.207447 Å^3
• 极化表面积: 116.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -3.61
• 极化表面积: 116.49 Å^2
• 可自由旋转的化学键: 5